Molecule

ID:27159

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₅O₄
Molecular Mass
251.19886
Exact Mass
251.06545379
Charge
0
InChI
InChI=1S/C9H9N5O4/c10-12-9(15)8-2-1-7(18-8)5-13-4-6(3-11-13)14(16)17/h1-4H,5,10H2,(H,12,15)
InChIKey
VJYGJEPCWMMQMO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(o1)Cn1ncc(c1)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])cn(nc1)Cc1oc(C(=O)NN)cc1
Calculated Properties
JChem
Acid pKa
13.643223
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.40054068
LogD (pH = 7.4)
-0.40003118
Log P
-0.40002444
Molar Refractivity
72.7296
Polarizability
21.75636
Polar Surface Area
131.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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